ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate

C30H31F3N4O6 — CID 134532937

About ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate

ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate (PubChem CID 134532937) has the molecular formula C30H31F3N4O6 and a molecular weight of 600.59 g/mol. Its IUPAC name is ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate
• PubChem CID: 134532937
• Molecular Formula: C30H31F3N4O6
• Molecular Weight: 600.59 g/mol
• Exact Mass: 600.22
• IUPAC Name: ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate
• SMILES: CCOC(=O)c1ccnc(NC(=O)N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)c1
• InChI: InChI=1S/C30H31F3N4O6/c1-2-40-28(38)18-11-12-34-25(13-18)35-29(39)37-19-9-10-20(37)15-21(14-19)41-16-23-26(36-43-27(23)17-7-8-17)22-5-3-4-6-24(22)42-30(31,32)33/h3-6,11-13,17,19-21H,2,7-10,14-16H2,1H3,(H,34,35,39)
• InChIKey: DKVQKQRNXCRQQS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 116.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate?

The IUPAC name of ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate (CID 134532937) is ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate.

What is the SMILES notation for ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate?

The canonical SMILES for ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate is CCOC(=O)c1ccnc(NC(=O)N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)c1.

What is the InChIKey of ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate?

The InChIKey is DKVQKQRNXCRQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O6/c1-2-40-28(38)18-11-12-34-25(13-18)35-29(39)37-19-9-10-20(37)15-21(14-19)41-16-23-26(36-43-27(23)17-7-8-17)22-5-3-4-6-24(22)42-30(31,32)33/h3-6,11-13,17,19-21H,2,7-10,14-16H2,1H3,(H,34,35,39).

What are the key properties of ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate?

ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate has a molecular weight of 600.59 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 134532937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).